(4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium

C8H12N3OS+ — CID 147993779

IUPAC(4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium
SMILESCC/[NH+]=C(\C=C(C)N)C(=O)N=C=S
InChIInChI=1S/C8H11N3OS/c1-3-10-7(4-6(2)9)8(12)11-5-13/h4H,3,9H2,1-2H3/p+1/b6-4?,10-7+
InChIKeyWGJYDXFCONQSJC-DLPYHVJQSA-O
MW198.27 g/mol
LogP-0.98
Rot. Bonds3

About (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium

(4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium (PubChem CID 147993779) has the molecular formula C8H12N3OS+ and a molecular weight of 198.27 g/mol. Its IUPAC name is (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium.

Molecular Properties

Compound Name(4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium
PubChem CID147993779
Molecular FormulaC8H12N3OS+
Molecular Weight198.27 g/mol
Exact Mass198.07
IUPAC Name(4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium
SMILESCC/[NH+]=C(\C=C(C)N)C(=O)N=C=S
InChIInChI=1S/C8H11N3OS/c1-3-10-7(4-6(2)9)8(12)11-5-13/h4H,3,9H2,1-2H3/p+1/b6-4?,10-7+
InChIKeyWGJYDXFCONQSJC-DLPYHVJQSA-O
XLogP-0.98
TPSA69.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium?
The IUPAC name of (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium (CID 147993779) is (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium.
What is the SMILES notation for (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium?
The canonical SMILES for (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium is CC/[NH+]=C(\C=C(C)N)C(=O)N=C=S.
What is the InChIKey of (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium?
The InChIKey is WGJYDXFCONQSJC-DLPYHVJQSA-O. The full InChI is InChI=1S/C8H11N3OS/c1-3-10-7(4-6(2)9)8(12)11-5-13/h4H,3,9H2,1-2H3/p+1/b6-4?,10-7+.
What are the key properties of (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium?
(4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium has a molecular weight of 198.27 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-isothiocyanato-1-oxopent-3-en-2-ylidene)-ethylazanium is sourced from PubChem (CID 147993779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).